MMsINC Database Search


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MMsINC code: MMs01391387

Type: Ionized
Formula: C₁₇H₁₀NO₄S₂-

SMILES:

S1\C(=C\c2cc(O)ccc2)\C(=O)N(c2cc(ccc2)C(=O)[O-])C1=S

InChI:

InChI=1/C17H11NO4S2/c19-13-6-1-3-10(7-13)8-14-15(20)18(17(23)24-14)12-5-2-4-11(9-12)16(21)22/h1-9,19H,(H,21,22)/p-1/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9274 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -5.92971	SlogP: 2.1615	Reactive groups: 0

Topological Properties
Globularity: 0.084187	Sterimol/B1: 2.70197	Sterimol/B2: 3.18905	Sterimol/B3: 5.00418
Sterimol/B4: 6.96264	Sterimol/L: 16.004

Surface and Volume Properties
Accessible surface: 561.152	Positive charged surface: 231.124	Negative charged surface: 330.028	Volume: 302
Hydrophobic surface: 296.139	Hydrophilic surface: 265.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01391386
ENAMINE-ZINC03353957